NANOPACK: Parallel codes for semiempirical quantum chemical calculations of large systems in the sp- and spd-basis

A parallel implementation of the conventionally used NDDO (MNDO, AM1, PM3, CLUSTER-Z1) and modified NDDO-WF (CLUSTER-Z2) techniques for semiempirical quantum chemical calculations of large molecular systems in the sp- and spd-basis, respectively, is described. The atom-pair distribution of data over processors forms the basis of the parallelization. The technological aspects of designing scalable parallel calculations on supercomputers (using ScaLAPACK and MPI libraries) are discussed. The scaling of individual algorithms and the entire package was carried out for model systems with 894, 1920, and 2014 atomic orbitals. The package speed-up provided by different multiprocessor systems involving a cluster of Intel PIII processors, Alpha-21264-processor-built machine MBC-1000M, and Cray-T3E is analyzed. The effect of computer characteristics on the package performance is discussed. © 2002 Wiley Periodicals, Inc. Int. J. Quantum Chem.

Авторы
Berzigiyarov P.K.1 , Zayets V.A. 1 , Ginzburg I.Ya.1 , Razumov V.F.1 , Sheka E.F. 2
Редакторы
-
Сборник материалов конференции
Издательство
-
Номер выпуска
4
Язык
Английский
Страницы
449-462
Статус
Опубликовано
Подразделение
-
Ссылка
-
Номер
-
Том
88
Год
2002
Организации
  • 1 Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow 142432, Russian Federation
  • 2 Russian University of Peoples' Friendship, ul. Miklukho-Maklaya 6, Moscow 117302, Russian Federation
Ключевые слова
NANOPACK parallel codes; Quantum chemistry; Semiempirical NDDO and NDDO-WF approaches; sp- and spd-basis
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/192/